bool
fitter::operator()( MassSpectrum& ms ) const
{
if ( coeffs_.empty() )
return false;
const double * masses = ms.getMassArray();
if ( coeffs_.size() == 1 ) {
// relative error correction
for ( size_t i = 0; i < ms.size(); ++i ) {
double mass = masses[ i ] - masses[ i ] * coeffs_[ 0 ];
ms.setMass( i, mass );
}
} else {
for ( size_t i = 0; i < ms.size(); ++i ) {
double mass = masses[i] - adportable::polfit::estimate_y( coeffs_, masses[ i ] );
ms.setMass( i, mass );
}
}
return true;
}
bool
Targeting::operator()( const MassSpectrum& ms )
{
candidates_.clear();
if ( !ms.isCentroid() )
return false;
bool polarity_positive = (ms.polarity() == PolarityPositive) || (ms.polarity() == PolarityIndeterminate);
segment_wrapper< const adcontrols::MassSpectrum > segs( ms );
int fcn = 0;
for ( auto& fms : segs ) {
if ( polarity_positive ) {
find_candidate( fms, fcn++, true, poslist_ );
}
else {
find_candidate( fms, fcn++, false, neglist_ );
}
}
return true;
}
bool
Targeting::find_candidate( const MassSpectrum& ms, int fcn, bool polarity_positive, const std::vector< charge_adduct_type >& list )
{
double tolerance = (method_) ? method_->tolerance( method_->toleranceMethod() ) : 0.010;
detail::target_finder< const double * > finder( ms.getMassArray(), ms.getMassArray() + ms.size(), tolerance );
for ( auto& formula : active_formula_ ) {
double target_mass = formula.second; // search 'M'
if ( finder( target_mass ) )
candidates_.push_back( Candidate( uint32_t( finder.pos_.second /*idx*/), fcn, 1/*charge*/, finder.pos_.first /*error*/, formula.first /*formula*/ ) );
}
(void)polarity_positive; // this will be necessary for account an electron mass, todo
for ( auto& adduct : list ) {
for ( auto& formula : active_formula_ ) {
double target_mass = (formula.second /* M */ + std::get<0>( adduct /*mass*/ )) / std::get<2>( adduct /*charge*/ );
if ( finder( target_mass ) )
candidates_.push_back( Candidate( uint32_t( finder.pos_.second ), fcn, std::get<2>( adduct ), finder.pos_.first, formula.first + "+" + std::get<1>( adduct ) ) );
}
}
return true;
}
bool
mslock::operator()( MassSpectrum& ms, bool applyToAll ) const
{
if ( applyToAll ) {
std::pair< double, double > range(1000000.0, 0.0);
for ( auto& fms : adcontrols::segment_wrapper<>( ms ) ) {
fitter_( fms );
range.first = std::min( fms.getMass( 0 ), range.first );
range.second = std::max( fms.getMass( fms.size() - 1 ), range.second );
}
range.first = range.first - ( range.second - range.first ) / 100;
range.second = range.second + ( range.second - range.first ) / 100;
ms.setAcquisitionMassRange( range.first, range.second );
return true;
} else
return fitter_( ms );
}
